QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: khariyahA on January 2, 2025, 12:25

Title: Nothing appear on the I-V curve
Post by: khariyahA on January 2, 2025, 12:25

Dear experts,

I have H2O molecules on graphene on hexagonal boron nitride. I have place left and right electrode as shown in the picture (see picture 1) to simulate the I-V characteristic. The simulation took almost 2 days and nothing appear on the I-V curve once the simulation completed (see picture 2). I would like to seek help from expert for me to understand this problem. Is there any problem related to the settings or placement of molecule ? The I-V characteristic appear if without molecules.

Title: Re: Nothing appear on the I-V curve
Post by: Anders Blom on January 8, 2025, 20:31

Impossible to advise without more info. Did the calculation actually finish successfully? What data did it produce in the HDF5 file?